Materials Data on Cd10As6HClO25 by Materials Project
Cd10As6HO25Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.47 Å. The Cd–Cl bond length is 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.43 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.43 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.46 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. The Cd–Cl bond length is 2.63 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.47 Å. The Cd–Cl bond length is 2.65 Å. In the ninth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.43 Å. In the tenth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.42 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a trigonal planar geometry to three Cd2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284587
- Report Number(s):
- mp-690912
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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